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7-[(4-Bromobenzyl)oxy]-3-(2-methoxyphenyl)-2-methyl-4H-chromen-4-one
Cc1c(c(=O)c2ccc(cc2o1)OCc3ccc(cc3)Br)c4ccccc4OC
InChI=1S/C24H19BrO4/c1-15-23(19-5-3-4-6-21(19)27-2)24(26)20-12-11-18(13-22(20)29-15)28-14-16-7-9-17(25)10-8-16/h3-13H,14H2,1-2H3
NDPJYWXLKXZLBF-UHFFFAOYSA-N
CSID:1293532, http://www.chemspider.com/Chemical-Structure.1293532.html (accessed 14:48, Jun 16, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.21 (Adapted Stein & Brown method) Melting Pt (deg C): 225.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-011 (Modified Grain method) Subcooled liquid VP: 5.27E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.02336 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17863 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.431E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -8.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1336 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9679 (months ) Biowin4 (Primary Survey Model) : 3.0785 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1184 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0428 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.03E-007 Pa (5.27E-009 mm Hg) Log Koa (Koawin est ): 14.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.27 Octanol/air (Koa) model: 75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.1493 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.194 Min Ozone Reaction: OVERALL Ozone Rate Constant = 17.875000 E-17 cm3/molecule-sec Half-Life = 0.064 Days (at 7E11 mol/cm3) Half-Life = 1.539 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2913 Log Koc: 3.464 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.625 (BCF = 4213) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 3.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.724E+007 hours (1.552E+006 days) Half-Life from Model Lake : 4.063E+008 hours (1.693E+007 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00645 0.583 1000 Water 4.41 1.44e+003 1000 Soil 48.4 2.88e+003 1000 Sediment 47.2 1.3e+004 0 Persistence Time: 3.41e+003 hr
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